4-(carbamoylamino)-N-[(3S,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide

C21H26F5N5O3 — CID 130324367

IUPAC4-(carbamoylamino)-N-[(3S,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide
SMILESNC(=O)NC1CCN(C(=O)N[C@H]2CC[C@@H](c3cccc(F)c3F)CN(CC(F)(F)F)C2=O)CC1
InChIInChI=1S/C21H26F5N5O3/c22-15-3-1-2-14(17(15)23)12-4-5-16(18(32)31(10-12)11-21(24,25)26)29-20(34)30-8-6-13(7-9-30)28-19(27)33/h1-3,12-13,16H,4-11H2,(H,29,34)(H3,27,28,33)/t12-,16+/m1/s1
InChIKeyHBUDRNXJGCFJRZ-WBMJQRKESA-N
MW491.46 g/mol
LogP2.44
Rot. Bonds4

About 4-(carbamoylamino)-N-[(3S,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide

4-(carbamoylamino)-N-[(3S,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide (PubChem CID 130324367) has the molecular formula C21H26F5N5O3 and a molecular weight of 491.46 g/mol. Its IUPAC name is 4-(carbamoylamino)-N-[(3S,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(carbamoylamino)-N-[(3S,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide
PubChem CID130324367
Molecular FormulaC21H26F5N5O3
Molecular Weight491.46 g/mol
Exact Mass491.20
IUPAC Name4-(carbamoylamino)-N-[(3S,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide
SMILESNC(=O)NC1CCN(C(=O)N[C@H]2CC[C@@H](c3cccc(F)c3F)CN(CC(F)(F)F)C2=O)CC1
InChIInChI=1S/C21H26F5N5O3/c22-15-3-1-2-14(17(15)23)12-4-5-16(18(32)31(10-12)11-21(24,25)26)29-20(34)30-8-6-13(7-9-30)28-19(27)33/h1-3,12-13,16H,4-11H2,(H,29,34)(H3,27,28,33)/t12-,16+/m1/s1
InChIKeyHBUDRNXJGCFJRZ-WBMJQRKESA-N
XLogP2.44
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(carbamoylamino)-N-[(3S,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide?
The IUPAC name of 4-(carbamoylamino)-N-[(3S,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide (CID 130324367) is 4-(carbamoylamino)-N-[(3S,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(carbamoylamino)-N-[(3S,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-(carbamoylamino)-N-[(3S,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide is NC(=O)NC1CCN(C(=O)N[C@H]2CC[C@@H](c3cccc(F)c3F)CN(CC(F)(F)F)C2=O)CC1.
What is the InChIKey of 4-(carbamoylamino)-N-[(3S,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide?
The InChIKey is HBUDRNXJGCFJRZ-WBMJQRKESA-N. The full InChI is InChI=1S/C21H26F5N5O3/c22-15-3-1-2-14(17(15)23)12-4-5-16(18(32)31(10-12)11-21(24,25)26)29-20(34)30-8-6-13(7-9-30)28-19(27)33/h1-3,12-13,16H,4-11H2,(H,29,34)(H3,27,28,33)/t12-,16+/m1/s1.
What are the key properties of 4-(carbamoylamino)-N-[(3S,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide?
4-(carbamoylamino)-N-[(3S,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide has a molecular weight of 491.46 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carbamoylamino)-N-[(3S,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 130324367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).