N-[(3S,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide

C33H34F4N4O5 — CID 66710689

IUPACN-[(3S,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILESCOc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)N[C@@H]4CCN(Cc5ccc(OC(F)(F)F)cc5)C[C@@H]4F)cn3)CC2)cc1
InChIInChI=1S/C33H34F4N4O5/c1-45-25-9-4-22(5-10-25)30(42)23-12-16-41(17-13-23)32(44)29-11-6-24(18-38-29)31(43)39-28-14-15-40(20-27(28)34)19-21-2-7-26(8-3-21)46-33(35,36)37/h2-11,18,23,27-28H,12-17,19-20H2,1H3,(H,39,43)/t27-,28+/m0/s1
InChIKeyHWOSDYNCBXZMQP-WUFINQPMSA-N
MW642.65 g/mol
LogP5.07
Rot. Bonds9

About N-[(3S,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide

N-[(3S,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (PubChem CID 66710689) has the molecular formula C33H34F4N4O5 and a molecular weight of 642.65 g/mol. Its IUPAC name is N-[(3S,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
PubChem CID66710689
Molecular FormulaC33H34F4N4O5
Molecular Weight642.65 g/mol
Exact Mass642.25
IUPAC NameN-[(3S,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILESCOc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)N[C@@H]4CCN(Cc5ccc(OC(F)(F)F)cc5)C[C@@H]4F)cn3)CC2)cc1
InChIInChI=1S/C33H34F4N4O5/c1-45-25-9-4-22(5-10-25)30(42)23-12-16-41(17-13-23)32(44)29-11-6-24(18-38-29)31(43)39-28-14-15-40(20-27(28)34)19-21-2-7-26(8-3-21)46-33(35,36)37/h2-11,18,23,27-28H,12-17,19-20H2,1H3,(H,39,43)/t27-,28+/m0/s1
InChIKeyHWOSDYNCBXZMQP-WUFINQPMSA-N
XLogP5.07
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.65
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The IUPAC name of N-[(3S,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (CID 66710689) is N-[(3S,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3S,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(3S,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide is COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)N[C@@H]4CCN(Cc5ccc(OC(F)(F)F)cc5)C[C@@H]4F)cn3)CC2)cc1.
What is the InChIKey of N-[(3S,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The InChIKey is HWOSDYNCBXZMQP-WUFINQPMSA-N. The full InChI is InChI=1S/C33H34F4N4O5/c1-45-25-9-4-22(5-10-25)30(42)23-12-16-41(17-13-23)32(44)29-11-6-24(18-38-29)31(43)39-28-14-15-40(20-27(28)34)19-21-2-7-26(8-3-21)46-33(35,36)37/h2-11,18,23,27-28H,12-17,19-20H2,1H3,(H,39,43)/t27-,28+/m0/s1.
What are the key properties of N-[(3S,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
N-[(3S,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide has a molecular weight of 642.65 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide is sourced from PubChem (CID 66710689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).