(3S)-1-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide

C35H43F3N6O4 — CID 155524577

IUPAC(3S)-1-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
SMILESCOc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1cc(N2CCC[C@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)ccn1
InChIInChI=1S/C35H43F3N6O4/c1-46-32-21-28(42-15-11-27(12-16-42)43-17-19-47-20-18-43)6-9-31(32)41-33-22-29(10-13-39-33)44-14-2-3-26(24-44)34(45)40-23-25-4-7-30(8-5-25)48-35(36,37)38/h4-10,13,21-22,26-27H,2-3,11-12,14-20,23-24H2,1H3,(H,39,41)(H,40,45)/t26-/m0/s1
InChIKeyKZDFKXHSGQQXNG-SANMLTNESA-N
MW668.76 g/mol
LogP5.57
Rot. Bonds10

About (3S)-1-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide

(3S)-1-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 155524577) has the molecular formula C35H43F3N6O4 and a molecular weight of 668.76 g/mol. Its IUPAC name is (3S)-1-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
PubChem CID155524577
Molecular FormulaC35H43F3N6O4
Molecular Weight668.76 g/mol
Exact Mass668.33
IUPAC Name(3S)-1-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
SMILESCOc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1cc(N2CCC[C@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)ccn1
InChIInChI=1S/C35H43F3N6O4/c1-46-32-21-28(42-15-11-27(12-16-42)43-17-19-47-20-18-43)6-9-31(32)41-33-22-29(10-13-39-33)44-14-2-3-26(24-44)34(45)40-23-25-4-7-30(8-5-25)48-35(36,37)38/h4-10,13,21-22,26-27H,2-3,11-12,14-20,23-24H2,1H3,(H,39,41)(H,40,45)/t26-/m0/s1
InChIKeyKZDFKXHSGQQXNG-SANMLTNESA-N
XLogP5.57
TPSA91.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.76
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-1-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide (CID 155524577) is (3S)-1-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide is COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1cc(N2CCC[C@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)ccn1.
What is the InChIKey of (3S)-1-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is KZDFKXHSGQQXNG-SANMLTNESA-N. The full InChI is InChI=1S/C35H43F3N6O4/c1-46-32-21-28(42-15-11-27(12-16-42)43-17-19-47-20-18-43)6-9-31(32)41-33-22-29(10-13-39-33)44-14-2-3-26(24-44)34(45)40-23-25-4-7-30(8-5-25)48-35(36,37)38/h4-10,13,21-22,26-27H,2-3,11-12,14-20,23-24H2,1H3,(H,39,41)(H,40,45)/t26-/m0/s1.
What are the key properties of (3S)-1-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?
(3S)-1-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 668.76 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 155524577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).