N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxamide

C27H23F6N3O5S — CID 154940873

About N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxamide

N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxamide (PubChem CID 154940873) has the molecular formula C27H23F6N3O5S and a molecular weight of 615.55 g/mol. Its IUPAC name is N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxamide
• PubChem CID: 154940873
• Molecular Formula: C27H23F6N3O5S
• Molecular Weight: 615.55 g/mol
• Exact Mass: 615.13
• IUPAC Name: N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxamide
• SMILES: O=C(NS(=O)(=O)c1cccc(N2CC[C@H](O)C2)n1)C1(Oc2cc(C(F)(F)F)ccc2-c2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C27H23F6N3O5S/c28-26(29,30)17-4-1-3-16(13-17)20-8-7-18(27(31,32)33)14-21(20)41-25(10-11-25)24(38)35-42(39,40)23-6-2-5-22(34-23)36-12-9-19(37)15-36/h1-8,13-14,19,37H,9-12,15H2,(H,35,38)/t19-/m0/s1
• InChIKey: PIHJSQJAGPUDOY-IBGZPJMESA-N
• XLogP: 4.77
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.55
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxamide?

The IUPAC name of N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxamide (CID 154940873) is N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxamide.

What is the SMILES notation for N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxamide?

The canonical SMILES for N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxamide is O=C(NS(=O)(=O)c1cccc(N2CC[C@H](O)C2)n1)C1(Oc2cc(C(F)(F)F)ccc2-c2cccc(C(F)(F)F)c2)CC1.

What is the InChIKey of N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxamide?

The InChIKey is PIHJSQJAGPUDOY-IBGZPJMESA-N. The full InChI is InChI=1S/C27H23F6N3O5S/c28-26(29,30)17-4-1-3-16(13-17)20-8-7-18(27(31,32)33)14-21(20)41-25(10-11-25)24(38)35-42(39,40)23-6-2-5-22(34-23)36-12-9-19(37)15-36/h1-8,13-14,19,37H,9-12,15H2,(H,35,38)/t19-/m0/s1.

What are the key properties of N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxamide?

N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxamide has a molecular weight of 615.55 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxamide is sourced from PubChem (CID 154940873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).