(3S)-1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperidin-3-ol

C26H26F6N6O — CID 58972583

IUPAC(3S)-1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperidin-3-ol
SMILESO[C@H]1CCCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1
InChIInChI=1S/C26H26F6N6O/c27-25(28,29)16-5-7-17(8-6-16)34-22-19-9-13-37(23-20(26(30,31)32)4-1-11-33-23)14-10-21(19)35-24(36-22)38-12-2-3-18(39)15-38/h1,4-8,11,18,39H,2-3,9-10,12-15H2,(H,34,35,36)/t18-/m0/s1
InChIKeyVZFKEYSLKVBJEO-SFHVURJKSA-N
MW552.52 g/mol
LogP5.22
Rot. Bonds4

About (3S)-1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperidin-3-ol

(3S)-1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperidin-3-ol (PubChem CID 58972583) has the molecular formula C26H26F6N6O and a molecular weight of 552.52 g/mol. Its IUPAC name is (3S)-1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperidin-3-ol
PubChem CID58972583
Molecular FormulaC26H26F6N6O
Molecular Weight552.52 g/mol
Exact Mass552.21
IUPAC Name(3S)-1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperidin-3-ol
SMILESO[C@H]1CCCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1
InChIInChI=1S/C26H26F6N6O/c27-25(28,29)16-5-7-17(8-6-16)34-22-19-9-13-37(23-20(26(30,31)32)4-1-11-33-23)14-10-21(19)35-24(36-22)38-12-2-3-18(39)15-38/h1,4-8,11,18,39H,2-3,9-10,12-15H2,(H,34,35,36)/t18-/m0/s1
InChIKeyVZFKEYSLKVBJEO-SFHVURJKSA-N
XLogP5.22
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.52
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperidin-3-ol?
The IUPAC name of (3S)-1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperidin-3-ol (CID 58972583) is (3S)-1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperidin-3-ol.
What is the SMILES notation for (3S)-1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperidin-3-ol?
The canonical SMILES for (3S)-1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperidin-3-ol is O[C@H]1CCCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1.
What is the InChIKey of (3S)-1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperidin-3-ol?
The InChIKey is VZFKEYSLKVBJEO-SFHVURJKSA-N. The full InChI is InChI=1S/C26H26F6N6O/c27-25(28,29)16-5-7-17(8-6-16)34-22-19-9-13-37(23-20(26(30,31)32)4-1-11-33-23)14-10-21(19)35-24(36-22)38-12-2-3-18(39)15-38/h1,4-8,11,18,39H,2-3,9-10,12-15H2,(H,34,35,36)/t18-/m0/s1.
What are the key properties of (3S)-1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperidin-3-ol?
(3S)-1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperidin-3-ol has a molecular weight of 552.52 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]piperidin-3-ol is sourced from PubChem (CID 58972583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).