N-[(2S)-1-oxo-1-[[(3R)-piperidin-3-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide

C26H27F6N3O3 — CID 162587574

IUPACN-[(2S)-1-oxo-1-[[(3R)-piperidin-3-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
SMILESO=C(N[C@@H]1CCCNC1)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C26H27F6N3O3/c27-25(28,29)18-5-3-16(4-6-18)14-21(22(36)34-19-2-1-13-33-15-19)35-23(37)24(11-12-24)17-7-9-20(10-8-17)38-26(30,31)32/h3-10,19,21,33H,1-2,11-15H2,(H,34,36)(H,35,37)/t19-,21+/m1/s1
InChIKeyIIYJLPXJZMGHPS-CTNGQTDRSA-N
MW543.51 g/mol
LogP4.23
Rot. Bonds8

About N-[(2S)-1-oxo-1-[[(3R)-piperidin-3-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide

N-[(2S)-1-oxo-1-[[(3R)-piperidin-3-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide (PubChem CID 162587574) has the molecular formula C26H27F6N3O3 and a molecular weight of 543.51 g/mol. Its IUPAC name is N-[(2S)-1-oxo-1-[[(3R)-piperidin-3-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-oxo-1-[[(3R)-piperidin-3-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
PubChem CID162587574
Molecular FormulaC26H27F6N3O3
Molecular Weight543.51 g/mol
Exact Mass543.20
IUPAC NameN-[(2S)-1-oxo-1-[[(3R)-piperidin-3-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
SMILESO=C(N[C@@H]1CCCNC1)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C26H27F6N3O3/c27-25(28,29)18-5-3-16(4-6-18)14-21(22(36)34-19-2-1-13-33-15-19)35-23(37)24(11-12-24)17-7-9-20(10-8-17)38-26(30,31)32/h3-10,19,21,33H,1-2,11-15H2,(H,34,36)(H,35,37)/t19-,21+/m1/s1
InChIKeyIIYJLPXJZMGHPS-CTNGQTDRSA-N
XLogP4.23
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.51
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-oxo-1-[[(3R)-piperidin-3-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[(2S)-1-oxo-1-[[(3R)-piperidin-3-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide (CID 162587574) is N-[(2S)-1-oxo-1-[[(3R)-piperidin-3-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-oxo-1-[[(3R)-piperidin-3-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-oxo-1-[[(3R)-piperidin-3-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide is O=C(N[C@@H]1CCCNC1)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of N-[(2S)-1-oxo-1-[[(3R)-piperidin-3-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The InChIKey is IIYJLPXJZMGHPS-CTNGQTDRSA-N. The full InChI is InChI=1S/C26H27F6N3O3/c27-25(28,29)18-5-3-16(4-6-18)14-21(22(36)34-19-2-1-13-33-15-19)35-23(37)24(11-12-24)17-7-9-20(10-8-17)38-26(30,31)32/h3-10,19,21,33H,1-2,11-15H2,(H,34,36)(H,35,37)/t19-,21+/m1/s1.
What are the key properties of N-[(2S)-1-oxo-1-[[(3R)-piperidin-3-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
N-[(2S)-1-oxo-1-[[(3R)-piperidin-3-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide has a molecular weight of 543.51 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-oxo-1-[[(3R)-piperidin-3-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 162587574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).