2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]thiophene-3-carboxamide

C18H19F3N4O2S — CID 44560526

IUPAC2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]thiophene-3-carboxamide
SMILESNC(=O)Nc1sc(-c2ccc(C(F)(F)F)cc2)cc1C(=O)N[C@H]1CCCNC1
InChIInChI=1S/C18H19F3N4O2S/c19-18(20,21)11-5-3-10(4-6-11)14-8-13(16(28-14)25-17(22)27)15(26)24-12-2-1-7-23-9-12/h3-6,8,12,23H,1-2,7,9H2,(H,24,26)(H3,22,25,27)/t12-/m0/s1
InChIKeyUDSXVNXEFKMNPJ-LBPRGKRZSA-N
MW412.44 g/mol
LogP3.41
Rot. Bonds4

About 2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]thiophene-3-carboxamide

2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]thiophene-3-carboxamide (PubChem CID 44560526) has the molecular formula C18H19F3N4O2S and a molecular weight of 412.44 g/mol. Its IUPAC name is 2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]thiophene-3-carboxamide
PubChem CID44560526
Molecular FormulaC18H19F3N4O2S
Molecular Weight412.44 g/mol
Exact Mass412.12
IUPAC Name2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]thiophene-3-carboxamide
SMILESNC(=O)Nc1sc(-c2ccc(C(F)(F)F)cc2)cc1C(=O)N[C@H]1CCCNC1
InChIInChI=1S/C18H19F3N4O2S/c19-18(20,21)11-5-3-10(4-6-11)14-8-13(16(28-14)25-17(22)27)15(26)24-12-2-1-7-23-9-12/h3-6,8,12,23H,1-2,7,9H2,(H,24,26)(H3,22,25,27)/t12-/m0/s1
InChIKeyUDSXVNXEFKMNPJ-LBPRGKRZSA-N
XLogP3.41
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]thiophene-3-carboxamide?
The IUPAC name of 2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]thiophene-3-carboxamide (CID 44560526) is 2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]thiophene-3-carboxamide.
What is the SMILES notation for 2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]thiophene-3-carboxamide?
The canonical SMILES for 2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]thiophene-3-carboxamide is NC(=O)Nc1sc(-c2ccc(C(F)(F)F)cc2)cc1C(=O)N[C@H]1CCCNC1.
What is the InChIKey of 2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]thiophene-3-carboxamide?
The InChIKey is UDSXVNXEFKMNPJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19F3N4O2S/c19-18(20,21)11-5-3-10(4-6-11)14-8-13(16(28-14)25-17(22)27)15(26)24-12-2-1-7-23-9-12/h3-6,8,12,23H,1-2,7,9H2,(H,24,26)(H3,22,25,27)/t12-/m0/s1.
What are the key properties of 2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]thiophene-3-carboxamide?
2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]thiophene-3-carboxamide has a molecular weight of 412.44 g/mol, XLogP of 3.41, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 44560526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).