[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone

C35H31F3N4O — CID 174525631

IUPAC[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone
SMILESO=C(C1C=c2c(ccc3c2=CCc2ccccc2-3)C(C2=CC=CC=CN2)C1)C1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C35H31F3N4O/c36-35(37,38)32-13-17-40-34(41-32)42-18-14-23(15-19-42)33(43)24-20-29-27-10-9-22-6-3-4-7-25(22)26(27)11-12-28(29)30(21-24)31-8-2-1-5-16-39-31/h1-8,10-13,16-17,20,23-24,30,39H,9,14-15,18-19,21H2
InChIKeyCARWPYACZBCBHM-UHFFFAOYSA-N
MW580.65 g/mol
LogP5.43
Rot. Bonds4

About [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone

[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone (PubChem CID 174525631) has the molecular formula C35H31F3N4O and a molecular weight of 580.65 g/mol. Its IUPAC name is [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone
PubChem CID174525631
Molecular FormulaC35H31F3N4O
Molecular Weight580.65 g/mol
Exact Mass580.24
IUPAC Name[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone
SMILESO=C(C1C=c2c(ccc3c2=CCc2ccccc2-3)C(C2=CC=CC=CN2)C1)C1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C35H31F3N4O/c36-35(37,38)32-13-17-40-34(41-32)42-18-14-23(15-19-42)33(43)24-20-29-27-10-9-22-6-3-4-7-25(22)26(27)11-12-28(29)30(21-24)31-8-2-1-5-16-39-31/h1-8,10-13,16-17,20,23-24,30,39H,9,14-15,18-19,21H2
InChIKeyCARWPYACZBCBHM-UHFFFAOYSA-N
XLogP5.43
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.65
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone?
The IUPAC name of [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone (CID 174525631) is [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone.
What is the SMILES notation for [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone?
The canonical SMILES for [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone is O=C(C1C=c2c(ccc3c2=CCc2ccccc2-3)C(C2=CC=CC=CN2)C1)C1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone?
The InChIKey is CARWPYACZBCBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F3N4O/c36-35(37,38)32-13-17-40-34(41-32)42-18-14-23(15-19-42)33(43)24-20-29-27-10-9-22-6-3-4-7-25(22)26(27)11-12-28(29)30(21-24)31-8-2-1-5-16-39-31/h1-8,10-13,16-17,20,23-24,30,39H,9,14-15,18-19,21H2.
What are the key properties of [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone?
[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone has a molecular weight of 580.65 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 174525631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).