[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]-[1-[1-(iodomethyl)cyclopropanecarbonyl]piperidin-4-yl]methanone

C30H34Cl2F3IN4O2 — CID 67531366

IUPAC[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]-[1-[1-(iodomethyl)cyclopropanecarbonyl]piperidin-4-yl]methanone
SMILESCCN(C[C@H]1CN(C(=O)C2CCN(C(=O)C3(CI)CC3)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C30H34Cl2F3IN4O2/c1-2-38(26-6-4-22(14-37-26)30(33,34)35)15-21-16-40(17-23(21)20-3-5-24(31)25(32)13-20)27(41)19-7-11-39(12-8-19)28(42)29(18-36)9-10-29/h3-6,13-14,19,21,23H,2,7-12,15-18H2,1H3/t21-,23+/m0/s1
InChIKeyHKXDBACBLCXADR-JTHBVZDNSA-N
MW737.43 g/mol
LogP6.93
Rot. Bonds8

About [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]-[1-[1-(iodomethyl)cyclopropanecarbonyl]piperidin-4-yl]methanone

[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]-[1-[1-(iodomethyl)cyclopropanecarbonyl]piperidin-4-yl]methanone (PubChem CID 67531366) has the molecular formula C30H34Cl2F3IN4O2 and a molecular weight of 737.43 g/mol. Its IUPAC name is [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]-[1-[1-(iodomethyl)cyclopropanecarbonyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]-[1-[1-(iodomethyl)cyclopropanecarbonyl]piperidin-4-yl]methanone
PubChem CID67531366
Molecular FormulaC30H34Cl2F3IN4O2
Molecular Weight737.43 g/mol
Exact Mass736.11
IUPAC Name[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]-[1-[1-(iodomethyl)cyclopropanecarbonyl]piperidin-4-yl]methanone
SMILESCCN(C[C@H]1CN(C(=O)C2CCN(C(=O)C3(CI)CC3)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C30H34Cl2F3IN4O2/c1-2-38(26-6-4-22(14-37-26)30(33,34)35)15-21-16-40(17-23(21)20-3-5-24(31)25(32)13-20)27(41)19-7-11-39(12-8-19)28(42)29(18-36)9-10-29/h3-6,13-14,19,21,23H,2,7-12,15-18H2,1H3/t21-,23+/m0/s1
InChIKeyHKXDBACBLCXADR-JTHBVZDNSA-N
XLogP6.93
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.43
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde
CID 87434399
[3-(4-fluorophenyl)-4-[[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
CID 67532585
[(3R,4S)-3-amino-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
CID 67233661
2-[4-[3-(3,4-dichlorophenyl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde
CID 87586681
N-[(4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4,4,4-trifluoro-N-methylbutanamide
CID 143912989
[(3S,4S)-3-(4-chlorophenyl)-4-[[(5-chloro-2-pyridinyl)-methylamino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
CID 59448300
1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1-ethyl-3-methylurea
CID 86655670
[(3R,4R)-3-(4-fluorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
CID 46897740
(4-fluorophenyl) N-[4-(3,4-dichlorophenyl)-1-[1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 76753255
[6-(trifluoromethyl)-3-pyridinyl] N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 75988757
[(3S,4R)-4-(3-chloro-4-fluorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 123614814
[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 90185232

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]-[1-[1-(iodomethyl)cyclopropanecarbonyl]piperidin-4-yl]methanone?
The IUPAC name of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]-[1-[1-(iodomethyl)cyclopropanecarbonyl]piperidin-4-yl]methanone (CID 67531366) is [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]-[1-[1-(iodomethyl)cyclopropanecarbonyl]piperidin-4-yl]methanone.
What is the SMILES notation for [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]-[1-[1-(iodomethyl)cyclopropanecarbonyl]piperidin-4-yl]methanone?
The canonical SMILES for [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]-[1-[1-(iodomethyl)cyclopropanecarbonyl]piperidin-4-yl]methanone is CCN(C[C@H]1CN(C(=O)C2CCN(C(=O)C3(CI)CC3)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]-[1-[1-(iodomethyl)cyclopropanecarbonyl]piperidin-4-yl]methanone?
The InChIKey is HKXDBACBLCXADR-JTHBVZDNSA-N. The full InChI is InChI=1S/C30H34Cl2F3IN4O2/c1-2-38(26-6-4-22(14-37-26)30(33,34)35)15-21-16-40(17-23(21)20-3-5-24(31)25(32)13-20)27(41)19-7-11-39(12-8-19)28(42)29(18-36)9-10-29/h3-6,13-14,19,21,23H,2,7-12,15-18H2,1H3/t21-,23+/m0/s1.
What are the key properties of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]-[1-[1-(iodomethyl)cyclopropanecarbonyl]piperidin-4-yl]methanone?
[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]-[1-[1-(iodomethyl)cyclopropanecarbonyl]piperidin-4-yl]methanone has a molecular weight of 737.43 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]-[1-[1-(iodomethyl)cyclopropanecarbonyl]piperidin-4-yl]methanone is sourced from PubChem (CID 67531366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).