[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone

C27H30Cl2F3N5O2 — CID 46897742

IUPAC[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
SMILESCC1(C(=O)N2CCC(C(=O)N3C[C@H](CNc4ncc(C(F)(F)F)cn4)[C@@H](c4ccc(Cl)c(Cl)c4)C3)CC2)CC1
InChIInChI=1S/C27H30Cl2F3N5O2/c1-26(6-7-26)24(39)36-8-4-16(5-9-36)23(38)37-14-18(20(15-37)17-2-3-21(28)22(29)10-17)11-33-25-34-12-19(13-35-25)27(30,31)32/h2-3,10,12-13,16,18,20H,4-9,11,14-15H2,1H3,(H,33,34,35)/t18-,20+/m0/s1
InChIKeyKVLZQYICDHTNOU-AZUAARDMSA-N
MW584.47 g/mol
LogP5.49
Rot. Bonds6

About [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone

[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone (PubChem CID 46897742) has the molecular formula C27H30Cl2F3N5O2 and a molecular weight of 584.47 g/mol. Its IUPAC name is [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
PubChem CID46897742
Molecular FormulaC27H30Cl2F3N5O2
Molecular Weight584.47 g/mol
Exact Mass583.17
IUPAC Name[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
SMILESCC1(C(=O)N2CCC(C(=O)N3C[C@H](CNc4ncc(C(F)(F)F)cn4)[C@@H](c4ccc(Cl)c(Cl)c4)C3)CC2)CC1
InChIInChI=1S/C27H30Cl2F3N5O2/c1-26(6-7-26)24(39)36-8-4-16(5-9-36)23(38)37-14-18(20(15-37)17-2-3-21(28)22(29)10-17)11-33-25-34-12-19(13-35-25)27(30,31)32/h2-3,10,12-13,16,18,20H,4-9,11,14-15H2,1H3,(H,33,34,35)/t18-,20+/m0/s1
InChIKeyKVLZQYICDHTNOU-AZUAARDMSA-N
XLogP5.49
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.47
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
The IUPAC name of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone (CID 46897742) is [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone.
What is the SMILES notation for [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
The canonical SMILES for [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone is CC1(C(=O)N2CCC(C(=O)N3C[C@H](CNc4ncc(C(F)(F)F)cn4)[C@@H](c4ccc(Cl)c(Cl)c4)C3)CC2)CC1.
What is the InChIKey of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
The InChIKey is KVLZQYICDHTNOU-AZUAARDMSA-N. The full InChI is InChI=1S/C27H30Cl2F3N5O2/c1-26(6-7-26)24(39)36-8-4-16(5-9-36)23(38)37-14-18(20(15-37)17-2-3-21(28)22(29)10-17)11-33-25-34-12-19(13-35-25)27(30,31)32/h2-3,10,12-13,16,18,20H,4-9,11,14-15H2,1H3,(H,33,34,35)/t18-,20+/m0/s1.
What are the key properties of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone has a molecular weight of 584.47 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 46897742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).