ethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]carbamate

C32H38F3N5O2 — CID 71233354

IUPACethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(-c2ccnc(N[C@@H]3CCCC[C@H]3N[C@H]3CCCN(c4ccc(C(F)(F)F)cc4)C3)c2)c1
InChIInChI=1S/C32H38F3N5O2/c1-2-42-31(41)38-25-8-5-7-22(19-25)23-16-17-36-30(20-23)39-29-11-4-3-10-28(29)37-26-9-6-18-40(21-26)27-14-12-24(13-15-27)32(33,34)35/h5,7-8,12-17,19-20,26,28-29,37H,2-4,6,9-11,18,21H2,1H3,(H,36,39)(H,38,41)/t26-,28+,29+/m0/s1
InChIKeyRMZGZYUGXDWLEM-WIIGKZCBSA-N
MW581.68 g/mol
LogP7.32
Rot. Bonds8

About ethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]carbamate

ethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]carbamate (PubChem CID 71233354) has the molecular formula C32H38F3N5O2 and a molecular weight of 581.68 g/mol. Its IUPAC name is ethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]carbamate
PubChem CID71233354
Molecular FormulaC32H38F3N5O2
Molecular Weight581.68 g/mol
Exact Mass581.30
IUPAC Nameethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(-c2ccnc(N[C@@H]3CCCC[C@H]3N[C@H]3CCCN(c4ccc(C(F)(F)F)cc4)C3)c2)c1
InChIInChI=1S/C32H38F3N5O2/c1-2-42-31(41)38-25-8-5-7-22(19-25)23-16-17-36-30(20-23)39-29-11-4-3-10-28(29)37-26-9-6-18-40(21-26)27-14-12-24(13-15-27)32(33,34)35/h5,7-8,12-17,19-20,26,28-29,37H,2-4,6,9-11,18,21H2,1H3,(H,36,39)(H,38,41)/t26-,28+,29+/m0/s1
InChIKeyRMZGZYUGXDWLEM-WIIGKZCBSA-N
XLogP7.32
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.68
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]carbamate?
The IUPAC name of ethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]carbamate (CID 71233354) is ethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]carbamate is CCOC(=O)Nc1cccc(-c2ccnc(N[C@@H]3CCCC[C@H]3N[C@H]3CCCN(c4ccc(C(F)(F)F)cc4)C3)c2)c1.
What is the InChIKey of ethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]carbamate?
The InChIKey is RMZGZYUGXDWLEM-WIIGKZCBSA-N. The full InChI is InChI=1S/C32H38F3N5O2/c1-2-42-31(41)38-25-8-5-7-22(19-25)23-16-17-36-30(20-23)39-29-11-4-3-10-28(29)37-26-9-6-18-40(21-26)27-14-12-24(13-15-27)32(33,34)35/h5,7-8,12-17,19-20,26,28-29,37H,2-4,6,9-11,18,21H2,1H3,(H,36,39)(H,38,41)/t26-,28+,29+/m0/s1.
What are the key properties of ethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]carbamate?
ethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]carbamate has a molecular weight of 581.68 g/mol, XLogP of 7.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]carbamate is sourced from PubChem (CID 71233354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).