N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide

C16H21F3N4O3 — CID 72857957

IUPACN-[(3S,5S)-5-(ethylcarbamoyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)c2cc[nH]c2)CN1C(=O)CCC(F)(F)F
InChIInChI=1S/C16H21F3N4O3/c1-2-21-15(26)12-7-11(22-14(25)10-4-6-20-8-10)9-23(12)13(24)3-5-16(17,18)19/h4,6,8,11-12,20H,2-3,5,7,9H2,1H3,(H,21,26)(H,22,25)/t11-,12-/m0/s1
InChIKeyFGMQMYWADCMZAK-RYUDHWBXSA-N
MW374.36 g/mol
LogP1.19
Rot. Bonds6

About N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide

N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide (PubChem CID 72857957) has the molecular formula C16H21F3N4O3 and a molecular weight of 374.36 g/mol. Its IUPAC name is N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,5S)-5-(ethylcarbamoyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
PubChem CID72857957
Molecular FormulaC16H21F3N4O3
Molecular Weight374.36 g/mol
Exact Mass374.16
IUPAC NameN-[(3S,5S)-5-(ethylcarbamoyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)c2cc[nH]c2)CN1C(=O)CCC(F)(F)F
InChIInChI=1S/C16H21F3N4O3/c1-2-21-15(26)12-7-11(22-14(25)10-4-6-20-8-10)9-23(12)13(24)3-5-16(17,18)19/h4,6,8,11-12,20H,2-3,5,7,9H2,1H3,(H,21,26)(H,22,25)/t11-,12-/m0/s1
InChIKeyFGMQMYWADCMZAK-RYUDHWBXSA-N
XLogP1.19
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide (CID 72857957) is N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide is CCNC(=O)[C@@H]1C[C@H](NC(=O)c2cc[nH]c2)CN1C(=O)CCC(F)(F)F.
What is the InChIKey of N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide?
The InChIKey is FGMQMYWADCMZAK-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H21F3N4O3/c1-2-21-15(26)12-7-11(22-14(25)10-4-6-20-8-10)9-23(12)13(24)3-5-16(17,18)19/h4,6,8,11-12,20H,2-3,5,7,9H2,1H3,(H,21,26)(H,22,25)/t11-,12-/m0/s1.
What are the key properties of N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide?
N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide has a molecular weight of 374.36 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 72857957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).