(3S,4S)-3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid

C25H33F3N2O4 — CID 11465811

IUPAC(3S,4S)-3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid
SMILESCC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CC[C@H](C(=O)O)[C@H](C)C2)C1
InChIInChI=1S/C25H33F3N2O4/c1-15(2)24(8-6-19(11-24)29-9-7-20(22(31)32)16(3)12-29)23(33)30-13-17-10-18(25(26,27)28)4-5-21(17)34-14-30/h4-5,10,15-16,19-20H,6-9,11-14H2,1-3H3,(H,31,32)/t16-,19-,20+,24+/m1/s1
InChIKeyOGJJBICJRLYONW-QJHDXQOESA-N
MW482.54 g/mol
LogP4.62
Rot. Bonds4

About (3S,4S)-3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid

(3S,4S)-3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid (PubChem CID 11465811) has the molecular formula C25H33F3N2O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is (3S,4S)-3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid
PubChem CID11465811
Molecular FormulaC25H33F3N2O4
Molecular Weight482.54 g/mol
Exact Mass482.24
IUPAC Name(3S,4S)-3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid
SMILESCC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CC[C@H](C(=O)O)[C@H](C)C2)C1
InChIInChI=1S/C25H33F3N2O4/c1-15(2)24(8-6-19(11-24)29-9-7-20(22(31)32)16(3)12-29)23(33)30-13-17-10-18(25(26,27)28)4-5-21(17)34-14-30/h4-5,10,15-16,19-20H,6-9,11-14H2,1-3H3,(H,31,32)/t16-,19-,20+,24+/m1/s1
InChIKeyOGJJBICJRLYONW-QJHDXQOESA-N
XLogP4.62
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid (CID 11465811) is (3S,4S)-3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid is CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CC[C@H](C(=O)O)[C@H](C)C2)C1.
What is the InChIKey of (3S,4S)-3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid?
The InChIKey is OGJJBICJRLYONW-QJHDXQOESA-N. The full InChI is InChI=1S/C25H33F3N2O4/c1-15(2)24(8-6-19(11-24)29-9-7-20(22(31)32)16(3)12-29)23(33)30-13-17-10-18(25(26,27)28)4-5-21(17)34-14-30/h4-5,10,15-16,19-20H,6-9,11-14H2,1-3H3,(H,31,32)/t16-,19-,20+,24+/m1/s1.
What are the key properties of (3S,4S)-3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid?
(3S,4S)-3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid has a molecular weight of 482.54 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 11465811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).