trans-(1R,3R)-N-(1-aminocyclopropyl)-3-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfinylcyclopentane-1-carboxamide

C18H22ClF3N2O3S — CID 163490633

IUPACtrans-(1R,3R)-N-(1-aminocyclopropyl)-3-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfinylcyclopentane-1-carboxamide
SMILESC[C@H](Oc1ccc(S(=O)[C@@H]2CC[C@@H](C(=O)NC3(N)CC3)C2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C18H22ClF3N2O3S/c1-10(18(20,21)22)27-12-3-5-15(14(19)9-12)28(26)13-4-2-11(8-13)16(25)24-17(23)6-7-17/h3,5,9-11,13H,2,4,6-8,23H2,1H3,(H,24,25)/t10-,11+,13+,28?/m0/s1
InChIKeyCMHQHHAPKQSHPK-GTBKWGFWSA-N
MW438.90 g/mol
LogP3.51
Rot. Bonds6

About trans-(1R,3R)-N-(1-aminocyclopropyl)-3-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfinylcyclopentane-1-carboxamide

trans-(1R,3R)-N-(1-aminocyclopropyl)-3-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfinylcyclopentane-1-carboxamide (PubChem CID 163490633) has the molecular formula C18H22ClF3N2O3S and a molecular weight of 438.90 g/mol. Its IUPAC name is trans-(1R,3R)-N-(1-aminocyclopropyl)-3-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfinylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-N-(1-aminocyclopropyl)-3-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfinylcyclopentane-1-carboxamide
PubChem CID163490633
Molecular FormulaC18H22ClF3N2O3S
Molecular Weight438.90 g/mol
Exact Mass438.10
IUPAC Nametrans-(1R,3R)-N-(1-aminocyclopropyl)-3-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfinylcyclopentane-1-carboxamide
SMILESC[C@H](Oc1ccc(S(=O)[C@@H]2CC[C@@H](C(=O)NC3(N)CC3)C2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C18H22ClF3N2O3S/c1-10(18(20,21)22)27-12-3-5-15(14(19)9-12)28(26)13-4-2-11(8-13)16(25)24-17(23)6-7-17/h3,5,9-11,13H,2,4,6-8,23H2,1H3,(H,24,25)/t10-,11+,13+,28?/m0/s1
InChIKeyCMHQHHAPKQSHPK-GTBKWGFWSA-N
XLogP3.51
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.90
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-N-(1-aminocyclopropyl)-3-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfinylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-N-(1-aminocyclopropyl)-3-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfinylcyclopentane-1-carboxamide (CID 163490633) is trans-(1R,3R)-N-(1-aminocyclopropyl)-3-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfinylcyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-N-(1-aminocyclopropyl)-3-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfinylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-N-(1-aminocyclopropyl)-3-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfinylcyclopentane-1-carboxamide is C[C@H](Oc1ccc(S(=O)[C@@H]2CC[C@@H](C(=O)NC3(N)CC3)C2)c(Cl)c1)C(F)(F)F.
What is the InChIKey of trans-(1R,3R)-N-(1-aminocyclopropyl)-3-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfinylcyclopentane-1-carboxamide?
The InChIKey is CMHQHHAPKQSHPK-GTBKWGFWSA-N. The full InChI is InChI=1S/C18H22ClF3N2O3S/c1-10(18(20,21)22)27-12-3-5-15(14(19)9-12)28(26)13-4-2-11(8-13)16(25)24-17(23)6-7-17/h3,5,9-11,13H,2,4,6-8,23H2,1H3,(H,24,25)/t10-,11+,13+,28?/m0/s1.
What are the key properties of trans-(1R,3R)-N-(1-aminocyclopropyl)-3-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfinylcyclopentane-1-carboxamide?
trans-(1R,3R)-N-(1-aminocyclopropyl)-3-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfinylcyclopentane-1-carboxamide has a molecular weight of 438.90 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-N-(1-aminocyclopropyl)-3-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfinylcyclopentane-1-carboxamide is sourced from PubChem (CID 163490633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).