N-cyclopropyl-5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxamide

C29H38F3N5O2 — CID 59682934

IUPACN-cyclopropyl-5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxamide
SMILESCC[C@H]1CN(c2ccc(C(=O)NC3CC3)nc2C)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C29H38F3N5O2/c1-3-23-19-36(27-11-10-26(33-20(27)2)28(38)34-22-6-7-22)16-17-37(23)24-12-14-35(15-13-24)18-21-4-8-25(9-5-21)39-29(30,31)32/h4-5,8-11,22-24H,3,6-7,12-19H2,1-2H3,(H,34,38)/t23-/m0/s1
InChIKeyMZIQFNPTFSFCPZ-QHCPKHFHSA-N
MW545.65 g/mol
LogP4.75
Rot. Bonds8

About N-cyclopropyl-5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxamide

N-cyclopropyl-5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxamide (PubChem CID 59682934) has the molecular formula C29H38F3N5O2 and a molecular weight of 545.65 g/mol. Its IUPAC name is N-cyclopropyl-5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxamide
PubChem CID59682934
Molecular FormulaC29H38F3N5O2
Molecular Weight545.65 g/mol
Exact Mass545.30
IUPAC NameN-cyclopropyl-5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxamide
SMILESCC[C@H]1CN(c2ccc(C(=O)NC3CC3)nc2C)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C29H38F3N5O2/c1-3-23-19-36(27-11-10-26(33-20(27)2)28(38)34-22-6-7-22)16-17-37(23)24-12-14-35(15-13-24)18-21-4-8-25(9-5-21)39-29(30,31)32/h4-5,8-11,22-24H,3,6-7,12-19H2,1-2H3,(H,34,38)/t23-/m0/s1
InChIKeyMZIQFNPTFSFCPZ-QHCPKHFHSA-N
XLogP4.75
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.65
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxamide?
The IUPAC name of N-cyclopropyl-5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxamide (CID 59682934) is N-cyclopropyl-5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxamide?
The canonical SMILES for N-cyclopropyl-5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxamide is CC[C@H]1CN(c2ccc(C(=O)NC3CC3)nc2C)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of N-cyclopropyl-5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxamide?
The InChIKey is MZIQFNPTFSFCPZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H38F3N5O2/c1-3-23-19-36(27-11-10-26(33-20(27)2)28(38)34-22-6-7-22)16-17-37(23)24-12-14-35(15-13-24)18-21-4-8-25(9-5-21)39-29(30,31)32/h4-5,8-11,22-24H,3,6-7,12-19H2,1-2H3,(H,34,38)/t23-/m0/s1.
What are the key properties of N-cyclopropyl-5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxamide?
N-cyclopropyl-5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxamide has a molecular weight of 545.65 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 59682934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).