5-chloro-N-[(2S)-2-[cyclopropylmethyl(2,2,2-trifluoroethyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide

C25H26ClF5N4O5S — CID 91064053

About 5-chloro-N-[(2S)-2-[cyclopropylmethyl(2,2,2-trifluoroethyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide

5-chloro-N-[(2S)-2-[cyclopropylmethyl(2,2,2-trifluoroethyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 91064053) has the molecular formula C25H26ClF5N4O5S and a molecular weight of 625.02 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-[cyclopropylmethyl(2,2,2-trifluoroethyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-2-[cyclopropylmethyl(2,2,2-trifluoroethyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• PubChem CID: 91064053
• Molecular Formula: C25H26ClF5N4O5S
• Molecular Weight: 625.02 g/mol
• Exact Mass: 624.12
• IUPAC Name: 5-chloro-N-[(2S)-2-[cyclopropylmethyl(2,2,2-trifluoroethyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• SMILES: O=C(NC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)c(OC(F)F)c1)N(CC1CC1)CC(F)(F)F)c1ccc(Cl)s1
• InChI: InChI=1S/C25H26ClF5N4O5S/c26-20-6-5-19(41-20)23(38)32-10-17(34(11-14-1-2-14)13-25(29,30)31)22(37)33-15-3-4-16(18(9-15)40-24(27)28)35-7-8-39-12-21(35)36/h3-6,9,14,17,24H,1-2,7-8,10-13H2,(H,32,38)(H,33,37)/t17-/m0/s1
• InChIKey: VBMMVLDCBVMUBP-KRWDZBQOSA-N
• XLogP: 4.38
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.02
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-2-[cyclopropylmethyl(2,2,2-trifluoroethyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[(2S)-2-[cyclopropylmethyl(2,2,2-trifluoroethyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (CID 91064053) is 5-chloro-N-[(2S)-2-[cyclopropylmethyl(2,2,2-trifluoroethyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[(2S)-2-[cyclopropylmethyl(2,2,2-trifluoroethyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2S)-2-[cyclopropylmethyl(2,2,2-trifluoroethyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is O=C(NC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)c(OC(F)F)c1)N(CC1CC1)CC(F)(F)F)c1ccc(Cl)s1.

What is the InChIKey of 5-chloro-N-[(2S)-2-[cyclopropylmethyl(2,2,2-trifluoroethyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

The InChIKey is VBMMVLDCBVMUBP-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26ClF5N4O5S/c26-20-6-5-19(41-20)23(38)32-10-17(34(11-14-1-2-14)13-25(29,30)31)22(37)33-15-3-4-16(18(9-15)40-24(27)28)35-7-8-39-12-21(35)36/h3-6,9,14,17,24H,1-2,7-8,10-13H2,(H,32,38)(H,33,37)/t17-/m0/s1.

What are the key properties of 5-chloro-N-[(2S)-2-[cyclopropylmethyl(2,2,2-trifluoroethyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

5-chloro-N-[(2S)-2-[cyclopropylmethyl(2,2,2-trifluoroethyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 625.02 g/mol, XLogP of 4.38, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2S)-2-[cyclopropylmethyl(2,2,2-trifluoroethyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 91064053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).