(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[4-fluoro-2-[2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one

C29H39ClFN3O — CID 143528318

IUPAC(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[4-fluoro-2-[2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one
SMILESCCC(Cc1cc(F)ccc1C1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2)CC1)CN1CCCC1
InChIInChI=1S/C29H39ClFN3O/c1-2-21(20-33-13-3-4-14-33)17-24-19-26(31)9-10-27(24)23-11-15-34(16-12-23)29(35)28(32)18-22-5-7-25(30)8-6-22/h5-10,19,21,23,28H,2-4,11-18,20,32H2,1H3/t21?,28-/m1/s1
InChIKeyIPNNXFYQTLWIGO-ZSTWXAJCSA-N
MW500.10 g/mol
LogP5.42
Rot. Bonds9

About (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[4-fluoro-2-[2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one

(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[4-fluoro-2-[2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one (PubChem CID 143528318) has the molecular formula C29H39ClFN3O and a molecular weight of 500.10 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[4-fluoro-2-[2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[4-fluoro-2-[2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one
PubChem CID143528318
Molecular FormulaC29H39ClFN3O
Molecular Weight500.10 g/mol
Exact Mass499.28
IUPAC Name(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[4-fluoro-2-[2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one
SMILESCCC(Cc1cc(F)ccc1C1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2)CC1)CN1CCCC1
InChIInChI=1S/C29H39ClFN3O/c1-2-21(20-33-13-3-4-14-33)17-24-19-26(31)9-10-27(24)23-11-15-34(16-12-23)29(35)28(32)18-22-5-7-25(30)8-6-22/h5-10,19,21,23,28H,2-4,11-18,20,32H2,1H3/t21?,28-/m1/s1
InChIKeyIPNNXFYQTLWIGO-ZSTWXAJCSA-N
XLogP5.42
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.10
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one (22)
CID 9972202
(4R,5R)-5-amino-4-(2-chlorophenyl)-1-(cyclohexylmethyl)piperidin-2-one
CID 16204462
(2S,3S)-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895793
(2S,3S)-3-(4-chlorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895803
(2S,3S)-3-[4-(2-chlorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895818
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(2-methylphenyl)phenyl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895821
N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide
CID 44448660
N-[(2R)-3-(4-chlorophenyl)-1-[[4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 53364234
(2R)-N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide
CID 54584254
(2R)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 56680282
N-[(2R)-3-(4-chlorophenyl)-1-[[4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]-1-(4-fluorophenyl)cyclopentane-1-carboxamide
CID 56680285
N-[(2R)-3-(4-chlorophenyl)-1-[[4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]-1-(4-fluorophenyl)cyclobutane-1-carboxamide
CID 56683606

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[4-fluoro-2-[2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[4-fluoro-2-[2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one (CID 143528318) is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[4-fluoro-2-[2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[4-fluoro-2-[2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[4-fluoro-2-[2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one is CCC(Cc1cc(F)ccc1C1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2)CC1)CN1CCCC1.
What is the InChIKey of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[4-fluoro-2-[2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one?
The InChIKey is IPNNXFYQTLWIGO-ZSTWXAJCSA-N. The full InChI is InChI=1S/C29H39ClFN3O/c1-2-21(20-33-13-3-4-14-33)17-24-19-26(31)9-10-27(24)23-11-15-34(16-12-23)29(35)28(32)18-22-5-7-25(30)8-6-22/h5-10,19,21,23,28H,2-4,11-18,20,32H2,1H3/t21?,28-/m1/s1.
What are the key properties of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[4-fluoro-2-[2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one?
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[4-fluoro-2-[2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one has a molecular weight of 500.10 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[4-fluoro-2-[2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 143528318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).